ChemSpider 2D Image | 0T83Y6JZPF | C24H22N2O3

0T83Y6JZPF

  • Molecular FormulaC24H22N2O3
  • Average mass386.443 Da
  • Monoisotopic mass386.163055 Da
  • ChemSpider ID16142497

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0T83Y6JZPF
1,3,5-tris(4-hydroxyphenyl)-4-propyl-1H-pyrazole
263717-53-9 [RN]
4,4',4''-(4-PROPYL-(1H)-PYRAZOLE-1,3,5-TRIYL)TRISPHENOL
4,4',4''-(4-Propyl-1H-pyrazol-1,3,5-triyl)triphenol [German] [ACD/IUPAC Name]
4,4',4''-(4-Propyl-1H-pyrazole-1,3,5-triyl)triphenol [ACD/IUPAC Name]
4,4',4''-(4-Propyl-1H-pyrazole-1,3,5-triyl)triphénol [French] [ACD/IUPAC Name]
4,4',4''-(4-propylpyrazole-1,3,5-triyl)trisphenol
Phenol, 4,4',4''-(4-propyl-1H-pyrazole-1,3,5-triyl)tris- [ACD/Index Name]
[263717-53-9]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:64110 [DBID]
H6036_SIGMA [DBID]
nchembio.76-comp34 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1231
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1231
      no pictogram Axon Medchem 1231
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1231
      Warning Axon Medchem 1231
    • Chemical Class:

      A pyrazole that is 1<element>H</element>-pyrazole bearing three 4-hydroxyphenyl substituents at positions 1, 3 and 5 as well as a propyl substituent at position 4. Potent, subtype-selective estrogen r eceptor agonist (EC<smallsub>50</smallsub> ~ 200 pM); displays 410-fold selectivity for ER<greek>alpha</greek> over ER<greek>beta</greek>. Prevents ovariectomy-induced weight gain and loss of bone min eral density, and induces gene expression in the hypothalamus following systemic administration in vivo. ChEBI CHEBI:64110
    • Bio Activity:

      Estrogen and Related Receptors Tocris Bioscience 1426
      Nuclear Receptors Tocris Bioscience 1426
      Potent, subtype-selective estrogen receptor agonist (EC50 ~ 200 pM); displays 410-fold selectivity for ER? over ER?. Prevents ovariectomy-induced weight gain and loss of bone mineral density, and indu ces gene expression in the hypothalamus following systemic administration in vivo. Tocris Bioscience 1426
      Potent, subtype-selective estrogen receptor agonist (EC50 ~ 200 pM); displays 410-fold selectivity for ER? over ER?. Prevents ovariectomy-induced weight gain and loss of bone mineral density, and induces gene expression in the hypothalamus following systemic administration in vivo. Tocris Bioscience 1426
      Potent, subtype-selective estrogen receptor agonist (EC50 ~ 200 pM); displays 410-fold selectivity for ERalpha over ERbeta. Prevents ovariectomy-induced weight gain and loss of bone mineral density, and induces gene expression in the hypothalamus following systemic administration in vivo. Tocris Bioscience 1426
      Subtype-selective ER? agonist Tocris Bioscience 1426
      Subtype-selective ERalpha agonist Tocris Bioscience 1426

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 630.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.6±3.0 kJ/mol
Flash Point: 334.8±31.5 °C
Index of Refraction: 1.642
Molar Refractivity: 112.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1833.96
ACD/KOC (pH 5.5): 7539.47
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1645.81
ACD/KOC (pH 7.4): 6765.98
Polar Surface Area: 79 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 311.1±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.46E-016  (Modified Grain method)
    Subcooled liquid VP: 3.09E-013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3194
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16895 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.188E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -20.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9657
   Biowin2 (Non-Linear Model)     :   0.6951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4394  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3407  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1521
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2423
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.12E-011 Pa (3.09E-013 mm Hg)
  Log Koa (Koawin est  ): 25.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28E+004 
       Octanol/air (Koa) model:  9.55E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.3117 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.164 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.367E+007
      Log Koc:  7.136 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.488 (BCF = 3079)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.653E+018  hours   (2.772E+017 days)
    Half-Life from Model Lake : 7.258E+019  hours   (3.024E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.62e-009       2.33         1000       
   Water     5.77            900          1000       
   Soil      61.3            1.8e+003     1000       
   Sediment  32.9            8.1e+003     0          
     Persistence Time: 2.68e+003 hr




                    

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